Wang Haiyang, Gu Dongyu, Wang Miao, Guo Hong, Wu Huijuan, Tian Guangliang, Li Qian, Yang Yi, Tian Jing
School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China.
School of Marine Science and Environment Engineering, Dalian Ocean University, Dalian 116023, China.
J Chromatogr A. 2017 Jun 9;1501:128-133. doi: 10.1016/j.chroma.2017.04.031. Epub 2017 Apr 15.
The discovery of leads from medicinal plants is crucial to drug development. The present study presents a strategy based on GC-MS coupled with molecular docking for analysis, identification and prediction of protein tyrosine phosphatase 1B inhibitors in the essential oil from Himalayan Cedar (HC). The essential oil with IC value of 120.71±0.26μg/mL exhibited potential activity against protein tyrosine phosphatase 1B (PTP1B) in vitro. After GC-MS analysis, 35 compounds were identified from this oil. The identified compounds were individually docked with PTP1B. Caryophyllene oxide with the lowest binding energy of -6.28kcal/mol was completely wrapped by the active site of PTP1B. The docking results indicated that caryophyllene oxide has potential PTP1B inhibitory activity and may be responsible for the PTP1B inhibitory activity of the essential oil. Caryophyllene oxide in the essential oil of Himalayan Cedar was isolated by HSCCC and the PTP1B inhibitory activity of this compound was then evaluated; the IC value was 31.32±0.38μM. The result revealed that the present strategy can effectively discover the active composition from the complex mixture of medicinal plants.
从药用植物中发现先导化合物对药物开发至关重要。本研究提出了一种基于气相色谱-质谱联用（GC-MS）结合分子对接的策略，用于分析、鉴定和预测喜马拉雅雪松（HC）精油中蛋白酪氨酸磷酸酶1B（PTP1B）抑制剂。该精油的半数抑制浓度（IC）值为120.71±0.26μg/mL，在体外对蛋白酪氨酸磷酸酶1B（PTP1B）表现出潜在活性。经过GC-MS分析，从该精油中鉴定出35种化合物。将鉴定出的化合物分别与PTP1B进行对接。结合能最低为-6.28kcal/mol的氧化石竹烯被PTP1B的活性位点完全包裹。对接结果表明，氧化石竹烯具有潜在的PTP1B抑制活性，可能是该精油具有PTP1B抑制活性的原因。通过高速逆流色谱（HSCCC）分离出喜马拉雅雪松精油中的氧化石竹烯，然后评估该化合物的PTP1B抑制活性；其IC值为31.32±0.38μM。结果表明，本策略能够有效地从药用植物的复杂混合物中发现活性成分。
